(2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C46H52O5S — CID 102250609

About (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 102250609) has the molecular formula C46H52O5S and a molecular weight of 716.98 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 102250609
• Molecular Formula: C46H52O5S
• Molecular Weight: 716.98 g/mol
• Exact Mass: 716.35
• IUPAC Name: (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: CO[C@@H](Cc1ccccc1)C(C)(C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1
• InChI: InChI=1S/C46H52O5S/c1-34-25-27-39(28-26-34)52-44-43(50-32-38-23-15-8-16-24-38)42(49-31-37-21-13-7-14-22-37)40(33-48-30-36-19-11-6-12-20-36)51-45(44)46(2,3)41(47-4)29-35-17-9-5-10-18-35/h5-28,40-45H,29-33H2,1-4H3/t40-,41+,42-,43+,44-,45-/m1/s1
• InChIKey: GBKILDUZFUEYAY-UPDCQTOWSA-N
• XLogP: 9.89
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 102250609) is (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CO[C@@H](Cc1ccccc1)C(C)(C)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1Sc1ccc(C)cc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is GBKILDUZFUEYAY-UPDCQTOWSA-N. The full InChI is InChI=1S/C46H52O5S/c1-34-25-27-39(28-26-34)52-44-43(50-32-38-23-15-8-16-24-38)42(49-31-37-21-13-7-14-22-37)40(33-48-30-36-19-11-6-12-20-36)51-45(44)46(2,3)41(47-4)29-35-17-9-5-10-18-35/h5-28,40-45H,29-33H2,1-4H3/t40-,41+,42-,43+,44-,45-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 716.98 g/mol, XLogP of 9.89, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-2-[(3S)-3-methoxy-2-methyl-4-phenylbutan-2-yl]-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 102250609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).